Search results for: transition metal nitride materials

Authors: Omoruyi Gold Idemudia, Alexander P. Sadimenko

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The synthesis of N-heterocycles with novel properties, having broad spectrum biological activities that may become alternative medicinal drugs, have been attracting a lot of research attention due to the emergence of medicinal drug’s limitations such as disease resistance and their toxicity effects among others. Acylpyrazolones have been employed as pharmaceuticals as well as analytical reagent and their application as coordination complexes with transition metal ions have been well established. By way of a condensation reaction with amines acylpyrazolone ketones form a more chelating and superior group of compounds known as azomethines. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one was reacted with phenylhydrazine to get a new phenylhydrazone which was further reacted with aqueous solutions of palladium and platinum salts, in an effort towards the discovery of transition metal based synthetic drugs. The compounds were characterized by means of analytical, spectroscopic, thermogravimetric analysis TGA, as well as x-ray crystallography. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one phenylhydrazone crystallizes in a triclinic crystal system with a P-1 (No. 2) space group based on x-ray crystallography. The bidentate ON ligand formed a square planar geometry on coordinating with metal ions based on FTIR, electronic and NMR spectra as well as magnetic moments. Reported compounds showed antibacterial activities against the nominated bacterial isolates using the disc diffusion technique at 20 mg/ml in triplicates. The metal complexes exhibited a better antibacterial activity with platinum complex having an MIC value of 0.63 mg/ml. Similarly, ligand and complexes also showed antioxidant scavenging properties against 2, 2-diphenyl-1-picrylhydrazyl DPPH radical at 0.5mg/ml relative to ascorbic acid (standard drug).

Keywords: acylpyrazolone, antibacterial studies, metal complexes, phenylhydrazone, spectroscopy

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Authors: Lorenzo Gontrani, Marilena Carbone, Domenica Tommasa Donia, Elvira Maria Bauer, Pietro Tagliatesta

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One of the fields where DES shows remarkable added values is the synthesis Of inorganic materials, in particular nanoparticles. In this field, the higher- ent and highly-tunable nano-homogeneities of DES structure give origin to a marked templating effect, a precious role that has led to the recent bloom of a vast number of studies exploiting these new synthesis media to prepare Nanomaterials and composite structures of various kinds. In this contribution, the most recent developments in the field will be reviewed, and some ex-citing examples of novel metal oxide nanoparticles syntheses using non-toxic type-IV Deep Eutectic Solvents will be described. The prepared materials possess nanometric dimensions and show flower-like shapes. The use of the pre- pared nanoparticles as fluorescent materials for the detection of various contaminants is under development.

Keywords: metal deep eutectic solvents, nanoparticles, inorganic synthesis, type IV DES, lamellar

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Authors: Kleiner Marques Marra, Tércio Pedrosa

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This paper reports the production of uranium-molybdenum alloys, which have been considered promising fuel for test and research nuclear reactors. U-Mo alloys were produced in three molybdenum contents: 5 wt.%, 7 wt.%, and 10 wt.%, using an electric vacuum induction furnace. A boron nitride-coated graphite crucible was employed in the production of the alloys and, after melting, the material was immediately poured into a boron nitride-coated graphite mold. The incorporation of carbon was observed, but it happened in a lower intensity than in the case of the non-coated crucible/mold. It is observed that the carbon incorporation increased and alloys density decreased with Mo addition. It was also noticed that the increase in the carbon or molybdenum content did not seem to change the as-cast structure in terms of granulation. The three alloys presented body-centered cubic crystal structure (g phase), after solidification, besides a seeming negative microsegregation of molybdenum, from the center to the periphery of the grains. There were signs of macrosegregation, from the base to the top of the ingots.

Keywords: uranium-molybdenum alloys, incorporation of carbon, solidification, macrosegregation and microsegregation

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Authors: Omoruyi G. Idemudia, Alexander P. Sadimenko

Abstract:

The need for the development of new sustainable bioactive compounds with unique properties that can become potential replacement for commonly used medicinal drugs has continued to gain tremendous research concerns because of the problems of disease resistant to these medicinal drugs and their toxicity effects. NOS-donor heterocycles are particularly of interest as they have showed good pharmacological activities in the midst of their interesting chelating properties towards metal ions, an important characteristic for transition metal based drugs design. These new compounds have also gained application as dye sensitizers in solar cell panels for the generation of renewable solar energy, as greener water purification polymer for supply and management of clean water and as catalysts which are used to reduce the amount of pollutants from industrial reaction processes amongst others, because of their versatile properties. Di-ketone acylpyrazolones and their azomethine schiff bases have been employed as pharmaceuticals as well as analytical reagents, and their application as transition metal complexes have being well established. In this research work, a new 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one-thiosemicarbazone was synthesized from the reaction of 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one and thiosemicarbazide in methanol. The pure isolate of the thiosemicarbazone was further reacted with aqueous solutions of palladium and platinum salts to obtain their metal complexes, in an effort towards the discovery of transition metal based synthetic drugs. These compounds were characterized by means of analytical, spectroscopic, thermogravimetric analysis TGA, as well as x-ray crystallography. 4-propyl-3-methyl-1-phenyl-2-pyrazolin-5-one thiosemicarbazone crystallizes in a triclinic crystal system with a P-1 (No. 2) space group according to x-ray crystallography. The tridentate NOS ligand formed a tetrahedral geometry on coordinating with metal ions. Reported compounds showed varying antioxidant free radical scavenging activities against 2, 2-diphenyl-1-picrylhydrazyl DPPH radical at 100, 200, 300, 400 and 500 µg/ml concentrations. The platinum complex have shown a very good antioxidant property against DPPH with an IC50 of 76.03 µg/ml compared with standard ascorbic acid (IC50 of 74.66 µg/ml) and as such have been identified as a potential anticancer candidate.

Keywords: acylpyrazolone, free radical scavenging activities, tridentate ligand, x-ray crystallography

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Authors: Zaw Min Tun

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The paper focuses on the spacecraft’s trajectory transition from interplanetary hyperbolic orbit to the planet’s orbit using the aerobraking in the atmosphere of the planet. A considerable mass of fuel is consumed during the spacecraft transition from the planet’s gravitation assist trajectory into the planet’s satellite orbit. To reduce the fuel consumption in this transition need to slow down the spacecraft’s velocity in the planet’s atmosphere and reduce its orbital transition time. The paper is devoted to the use of the planet’s atmosphere for slowing down the spacecraft during its transition into the satellite orbit with uncertain atmospheric parameters. To reduce the orbital transition time of the spacecraft is controlled by the change of attack angles’ values at the aerodynamic deceleration path and adjusting the minimum flight altitude of the spacecraft at the pericenter of the planet’s upper atmosphere.

Keywords: aerobraking, atmosphere of the planet, orbital transition time, Spacecraft’s trajectory

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Authors: Sangil Han, In Su Kim

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Transition-metal-catalyzed C–H bond activation and its subsequent functionalization has been one of the most attractive topics in organic synthesis because of its remarkable potential for atom economy and environmental sustainability. In this addition, a variety of C(sp2)–H functionalization has been developed under metal catalysis in the past decade. Recently, much attention has been moved towards the C(sp3)–H functionalization events, which continue to be a challenging issue. In this area, directing group assisted sp3 C–H functionalization has been explored by use of amides, carboxylic acids, oximes, N-heterocycles, and etc. In particular, 8-methylquinolines have been found as good substrates for sp3 C–H functionalization due to its ability to form cyclometalated complexes. Succinimides have been recognized as privileged structural cores found in a number of bioactive natural products, pharmaceuticals, and functional materials. Furthermore, the reduced derivatives such as pyrrolidines and γ-lactams have been also found in a large number of pharmaceutical relevant molecules, thus making them one of the most important and promising compounds. We herein describe the first C(sp3)–H activation of 8-methylquinolines and subsequent functionalization with maleimides to afford various succinimide derivatives.

Keywords: C(sp3)–H activation, 8-methylquinolines, maleimides, succinimides

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Authors: Lekgowa Collen Makola, Cecil Naphtaly Moro Ouma, Sharon Moeno, Langelihle Dlamini

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In recent years, advancement in the field of nanotechnology has evolved new strategies to address energy and environmental issues. Amongst the developing technologies, visible-light-driven photocatalysis is regarded as a sustainable approach for energy production and environmental detoxifications, where transition metal oxides (TMOs) and metal-free carbon-based semiconductors such as graphitic carbon nitride (CN) evidenced notable potential in this matter. Herein, g-C₃N₄@WO₃@Ti₃C₂Tx three-component multijunction photocatalyst was fabricated via facile ultrasonic-assisted self-assembly, followed by calcination to facilitate extensive integrations of the materials. A series of different Ti₃C₂ wt% loading in the g-C₃N4@WO₃@Ti₃C₂Tx were prepared and represented as 1-CWT, 3-CWT, 5-CWT, and 7-CWT corresponding to 1, 3, 5, and 7wt%, respectively. Systematic characterization using spectroscopic and microscopic techniques were employed to validate the successful preparation of the photocatalysts. Enhanced optoelectronic and photoelectrochemical properties were observed for the WO₃@Ti₃C2@g-C₃N4 heterostructure with respect to the individual materials. Photoluminescence spectra and Nyquist plots show restrained recombination rates and improved photocarrier conductivities, respectively, and this was credited to the synergistic coupling effect and the presence of highly conductive Ti₃C2 MXene. The strong interfacial contact surfaces upon the formation of the composite were confirmed using XPS. Multiple charge transfer mechanisms were proposed for the WO3@Ti3C₂@g-C3N4, which couples Z-scheme and Schottky-junction mediated with Ti3C2 MXene. Bode phase plots show improved charge carrier life-times upon the formation of the multijunctional photocatalyst. Moreover, transient photocurrent density of 7-CWT is 40 and seven (7) times higher compared to that of g-C₃N4 and WO3, correspondingly. Unlike in the traditional Z-Scheme, the formed ternary heterostructure possesses interfaces through the metallic 2D Ti₃C₂ MXene, which provided charge transfer channels for efficient photocarrier transfers with carrier concentrations (ND) of 17.49×1021 cm-3 and 4.86% photo-to-chemical conversion efficiency. The as-prepared ternary g-C₃N₄@WO₃@Ti₃C₂Tx exhibited excellent photoelectrochemical properties with reserved redox band potential potencies to facilitate efficient photo-oxidation and -reduction reactions. The fabricated multijunction photocatalyst exhibits potentials to be used in an extensive range of photocatalytic process vis., production of valuable hydrocarbons from CO₂, production of H₂, and degradation of a plethora of pollutants from wastewater.

Keywords: photocatalysis, Z-scheme, multijunction heterostructure, Ti₃C₂ MXene, g-C₃N₄

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Authors: Mariyappan Shanmugam, Bin Yu

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Schottky-barrier solar cells are demonstrated employing 2D-layered MoS2 and WS2 semiconductor nanofilms as photo-active material candidates synthesized by chemical vapor deposition method. Large area MoS2 and WS2 nanofilms are stacked by layer transfer process to achieve thicker photo-active material studied by atomic force microscopy showing a thickness in the range of ~200 nm. Two major vibrational active modes associated with 2D-layered MoS2 and WS2 are studied by Raman spectroscopic technique to estimate the quality of the nanofilms. Schottky-barrier solar cells employed MoS2 and WS2 active materials exhibited photoconversion efficiency of 1.8 % and 1.7 % respectively. Fermi-level pinning at metal/semiconductor interface, electronic transport and possible recombination mechanisms are studied in the Schottky-barrier solar cells.

Keywords: two-dimensional nanosheet, graphene, hexagonal boron nitride, solar cell, Schottky barrier

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Authors: Jaibir Sharma, Lee JaeWung, Merugu Srinivas, Navab Singh

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This paper presents thermal annealing dewetting technique for the preparation of porous metal membrane for thin film encapsulation application. Thermal annealing dewetting experimental results reveal that pore size in porous metal membrane depend upon i.e. 1. The substrate on which metal is deposited for formation of porous metal cap membrane, 2. Melting point of metal used for porous metal cap layer membrane formation, 3. Thickness of metal used for cap layer, 4. Temperature used for porous metal membrane formation. Silver (Ag) was used as a metal for preparation of porous metal membrane by annealing the film at different temperature. Pores in porous silver film were analyzed using Scanning Electron Microscope (SEM). In order to check the usefulness of porous metal film for thin film encapsulation application, the porous silver film prepared on amorphous silicon (a-Si) was release using XeF2. Finally, guide line and structures are suggested to use this porous membrane for thin film encapsulation (TFE) application.

Keywords: dewetting, themal annealing, metal, melting point, porous

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Authors: Angelo Lanzilotto, Martin Kuss-Petermann, Catherine E. Housecroft, Edwin C. Constable, Oliver S. Wenger

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We recently described the synthesis of a new tetraphenylporphyrinatozinc(II)-conjugated 2,2':6',6"-terpyridine (1) in which the tpy domain enables the molecule to act as a metalloligand. The synthetic route to 1 has been optimized, the importance of selecting a particular sequence of synthetic steps will be discussed. Three homoleptic complexes have been prepared, [Zn(1)₂]²⁺, [Fe(1)₂]²⁺ and [Ru(1)₂]²⁺, and have been isolated as the hexafluoridophosphate salts. Spectroelectrochemical measurements have been performed and the spectral changes ascribed to redox processes are partitioned on either the porphyrin or the terpyridine units. Compound 1 undergoes a reversible one-electron oxidation/reduction. The removal/gain of a second electron leads to a further irreversible chemical transformation. For the homoleptic [M(1)₂]²⁺ complexes, a suitable potential can be chosen at which both the oxidation and the reduction of the {ZnTPP} core are reversible. When the homoleptic complex contains a redox active metal such as Fe or Ru, spectroelectrochemistry has been used to investigate the metal to ligand charge transfer (MLCT) transition. The latter is sensitive to the oxidation state of the metal, and electrochemical oxidation of the metal center suppresses it. Detailed spectroelectrochemical studies will be presented.

Keywords: homoleptic complexes, spectroelectrochemistry, tetraphenylporphyrinatozinc(II), 2, 2':6', 6"-terpyridine

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Authors: C. Sánchez de Rojas Candela, A. Riquelme, P. Rodrigo, M. D. Escalera-Rodríguez, B. Torres, J. Rams

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Selective laser melting is one of the most commonly used AM techniques. In it, a thin layer of metallic powder is deposited, and a laser is used to melt selected zones. The accumulation of layers, each one molten in the preselected zones, gives rise to the formation of a 3D sample with a nearly arbitrary design. To ensure that the properties of the final parts match those of the powder, all the process is carried out in an inert atmosphere, preferentially Ar, although this gas could be substituted. Ti6Al4V alloy is widely used in multiple industrial applications such as aerospace, maritime transport and biomedical, due to its properties. However, due to the demanding requirements of these applications, greater hardness and wear resistance are necessary, together with a better machining capacity, which currently limits its commercialization. To improve these properties, in this study, Selective Laser Melting (SLM) is used to manufacture Ti/TiN metal matrix composites with in-situ and ex-situ titanium nitride reinforcement where the scanning speed is modified (from 28.5 up to 65 mm/s) to study the influence of the processing parameters in SLM. A one-step method of nitriding the Ti6Al4V alloy is carried out to create in-situ TiN reinforcement in a reactive atmosphere and it is compared with ex-situ composites manufactured by previous mixture of both the titanium alloy powder and the ceramic reinforcement particles. The microstructure and mechanical properties of the different Ti/TiN composite materials have been analyzed. As a result, the existence of a similar matrix has been confirmed in in-situ and ex-situ fabrications and the growth mechanisms of the nitrides have been studied. An increase in the mechanical properties with respect to the initial alloy has been observed in both cases and related to changes in their microstructure. Specifically, a greater improvement (around 30.65%) has been identified in those manufactured by the in-situ method at low speeds although other properties such as porosity must be improved for their future industrial applicability.

Keywords: in-situ reinforcement, nitriding reaction, selective laser melting, titanium nitride

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Authors: Umran Kurtan, Hamide Aydin, Sevim Unugur Celik, Ayhan Bozkurt

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In the present work, novel hBN/polyacrylonitrile composite nanofibers were produced via electrospinning approach and loaded with the electrolyte for rechargeable lithium-ion battery applications. The electrospun nanofibers comprising various hBN contents were characterized by using Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. The influence of hBN/PAN ratios onto the properties of the porous composite system, such as fiber diameter, porosity, and the liquid electrolyte uptake capability were systematically studied. Ionic conductivities and electrochemical characterizations were evaluated after loading electrospun hBN/PAN composite nanofiber with liquid electrolyte, i.e., 1 M lithium hexafluorophosphate (LiPF6) in ethylene carbonate (EC)/ethyl methyl carbonate (EMC) (1:1 vol). The electrolyte loaded nanofiber has a highest ionic conductivity of 10−3 S cm⁻¹ at room temperature. According to cyclic voltammetry (CV) results it exhibited a high electrochemical stability window up to 4.7 V versus Li+/Li. Li//10 wt% hBN/PAN//LiCO₂ cell was produced which delivered high discharge capacity of 144 mAhg⁻¹ and capacity retention of 92.4%. Considering high safety and low cost properties of the resulting hBN/PAN fiber electrolytes, these materials can be suggested as potential separator materials for lithium-ion batteries.

Keywords: hexagonal boron nitride, polyacrylonitrile, electrospinning, lithium ion battery

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Authors: Si-Geun Choi, Hoon-Jae Park, Jung-Woo Cho, Jin-Ho Lim, Jin-Young Park, Joo-Young Oh, Jae-Il Jeong Seock-Sam Kim, Young Tae Cho, Chan Gyu Kim, Jong-Hyoung Kim

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The tilting pad bearing is a kind of the fluid film bearing and it can contribute to the high speed and the high load performance compared to other bearings including the rolling element bearing. Furthermore, the tilting bearing has many advantages such as high stability at high-speed performance, long life, high damping, high impact resistance and low noise. Therefore, it mostly used in mid to large size turbomachines, despite the high price disadvantage. Recently, manufacture and process employing laser techniques advancing at a fast-growing rate in mechanical industry, the dissimilar metal weld process employing laser techniques is actively studied. Moreover, also, Industry fields try to apply for welding the white metal and the back metal using laser cladding method for high durability. Furthermore, it has followed that laser cladding method has a lot better bond strength, toughness, anti-abrasion and environment-friendly than centrifugal casting method through preceding research. Therefore, the laser cladding method has a lot better quality, cost reduction, eco-friendliness and permanence of technology than the centrifugal casting method or the gravity casting method. In this study, we compare the mechanical properties of different bearing materials by evaluating the behavior of laser cladding layer with various materials (i.e. SS400, SCM440, S20C) under the same parameters. Furthermore, we analyze the porosity of various tilting pad bearing materials which white metal treated on samples. SEM, EDS analysis and hardness tests of three materials are shown to understand the mechanical properties and tribological behavior. W/D ratio, surface roughness results with various materials are performed in this study.

Keywords: laser cladding, tilting pad bearing, white metal, mechanical properties

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Authors: Yang Luo, Chang Nyung Kim

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This study numerically analyzes a steady-state, three-dimensional liquid-metal magnetohydrodynamic flows in a conduit with multiple channels under a uniform magnetic field. The geometry of the conduit is of a four-parallel-channels system including one inflow channel and three outflow channels. The liquid-metal flows in the inflow channel, then turns 1800 in the transition segment, finally flows into three different outflow channels simultaneously. This kind of channel system can induce counter flow and co-flow, which is rarely investigated before. The axial velocity in the side layer near the first partitioning wall, which is located between the inflow channel and the first outflow channel, is the highest. ‘M-shaped’ velocity profiles are obtained in the side layers of the inflow and outflow channels. The interdependency of the current, fluid velocity, pressure, electric potential is examined in order to describe the electromagnetic characteristics of the liquid-metal flows.

Keywords: liquid-metal, multiple channels, magnetic field, magnetohydrodynamic

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Authors: Nurul Na'imy Wan, Mohamad Sazali Said, Jaharah Ab. Ghani, Rusli Othman

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This paper presents the surface roughness of the aluminium silicon alloy (AlSi) matrix composite which has been reinforced with aluminium nitride (AlN). Experiments were conducted at various cutting speeds, feed rates, and depths of cut, according to a standard orthogonal array L27 of Taguchi method using TiN coating tool of insert. The signal-to-noise (S/N) ratio and analysis of variance are applied to study the characteristic performance of cutting speeds, feed rates and depths of cut in measuring the surface roughness during the milling operation. The surface roughness was observed using Mitutoyo Formtracer CS-500 and analyzed using the Taguchi method. From the Taguchi analysis, it was found that cutting speed of 230 m/min, feed rate of 0.4 mm/tooth, depth of cut of 0.3 mm were the optimum machining parameters using TiN coating insert.

Keywords: AlSi/AlN metal matrix composite (MMC), surface roughness, Taguchi method, machining parameters

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Authors: Brian Yuliarto, Ni Luh Wulan Septiani

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Carbon nanotubes are one of the carbon nanomaterial that very popular in the field of gas sensors. It has unique properties, large surface area and has hollow structure that makes its potentially used as a gas sensor. Several attempts have been made to improve the sensitivity and selectivity of CNTs by modifying CNTs with a noble metals, metal oxides and polymers. From these studies, there are evidents that modification of CNTs with these materials can improve the sensitivity and selectivity of CNTs against some harmful gases. Decorating carbon nano tubes with metal oxides improve CNTs with the highest sensitivity and increased sensitivity of polymer/CNTs is higher than the metal/CNTs. The used of metal in CNTs aims to accelerate the reaction surface and as channel for electrons path from or to the CNTs. The used of metal oxides on CNTs built a p-n junction that can increase sensitivity. While the addition of polymer can increase the charge carriers density in CNTs.

Keywords: carbon nanotubes, gas sensors, modification of CNT, sensitivity

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Authors: Liang-Yi Lin, Hsunling Bai

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In this work, transition metal (metal= Co, Fe, Ni, Cu, and Mn) modified cerium oxide catalysts supported on mesoporous aluminosilicate particles (Ce/Al-MSPs) were prepared using waste silicate as the precursors through aerosol-assisted flow process, and their catalytic performances were investigated for acetone incineration. Tests on the bimetallic Ce/Al-MSPs and Mn/Al-MSPs and trimetallic Mn-Ce, Fe-Ce, Co-Ce, Ni-Ce, and Cu-Ce/Al-MSPs in the temperature range of 100-300 oC demonstrated that Ce was the main active metal while Mn acted as a suitable promoter in acetone incineration reactions. Among tested catalysts, Mn-Ce/Al-MSPs with a Mn/Ce molar ratio of 2/1 exhibited the highest acetone catalytic activity. Moreover, the synergetic effect was observed for trimetallic Mn-Ce/Al-MSPs on the acetone removal as compared to the bimetallic Ce/Al-MSPs or Mn/Al-MSPs catalysts.

Keywords: acetone, catalytic oxidation, cerium oxide, mesoporous silica

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Authors: Syed A. Bukhari, Ankur Goswmai, Dale Hume, Thomas Thundat

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Here we demonstrate mechanical detection of photo-induced Insulator to metal transition (MIT) in ultra-thin vanadium dioxide (VO₂) micro strings by using < 100 µW of optical power. Highly focused laser beam heated the string locally resulting in through plane and along axial heat diffusion. Localized temperature increase can cause temperature rise > 60 ºC. The heated region of VO₂ can transform from insulating (monoclinic) to conducting (rutile) phase leading to lattice compressions and stiffness increase in the resonator. The mechanical frequency of the resonator can be tuned by changing optical power and wavelength. The first mode resonance frequency was tuned in three different ways. A decrease in frequency below a critical optical power, a large increase between 50-120 µW followed by a large decrease in frequency for optical powers greater than 120 µW. The dynamic mechanical response was studied as a function of incident optical power and gas pressure. The resonance frequency and amplitude of vibration were found to be decreased with increasing laser power from 25-38 µW and increased by1-2 % when the laser power was further increased to 52 µW. The transition in films was induced and detected by a single pump and probe source and by employing external optical sources of different wavelengths. This trend in dynamic parameters of the strings can be co-related with reversible Insulator to metal transition in VO₂ films which creates change in density of the material and hence the overall stiffness of the strings leading to changes in string dynamics. The increase in frequency at a particular optical power manifests a transition to a more ordered metallic phase which tensile stress onto the string. The decrease in frequency at higher optical powers can be correlated with poor phonon thermal conductivity of VO₂ in conducting phase. Poor thermal conductivity of VO₂ can force in-plane penetration of heat causing the underneath SiN supporting VO₂ which can result as a decrease in resonance frequency. This noninvasive, non-contact laser-based excitation and detection of Insulator to metal transition using micro strings resonators at room temperature and with laser power in few µWs is important for low power electronics, and optical switching applications.

Keywords: thermal conductivity, vanadium dioxide, MEMS, frequency tuning

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Authors: M. Muneer, Waseem Raza

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Nano-crystalline materials of pure and metal-doped semiconducting materials have been successfully synthesized using sol gel and hydrothermal methods. The prepared materials were characterized by standard analytical techniques, i.e., XRD, SEM, EDX, UV–vis Spectroscopy and FTIR. The (XRD) analysis showed that the obtained particles are present in partial crystalline nature and exhibit no other impurity phase. The EDX and (SEM) images depicted that metals have been successfully loaded on the surface of the semiconductor. FTIR showed an additional absorption band at 910 cm−1, characteristic of absorption band indicating the incorporation of dopant into the lattice in addition to a broad and strong absorption band in the region of 410–580 cm−1 due to metal–O stretching. The UV–vis absorption spectra of synthesized particles indicate that the doping of metals into the lattice shift the absorption band towards the visible region. Thermal analysis, measurement of the synthesized sample showed that the thermal stability of pure semiconducting material is decreased due to increase in dopant concentration. The photocatalytic activity of the synthesized particles was studied by measuring the change in concentration of three different chromophoric dyes as a function of irradiation time. The photocatalytic activity of doped materials were found to increase with increase in dopant concentration.

Keywords: photocatalysis, metal doped semicondcutors, dye degradation, visible light active materials

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Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

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The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad

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The electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3 were calculated using the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, where U is on-site Coulomb interaction correction. The results show a half-metallic ferromagnetic ground state for PrMnO3 in GGA+U approached, while semi-metallic ferromagnetic character is observed in GGA. The results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: first-principles, electronic properties, transition metal, materials science

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Authors: M. Ba-Shammakh

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Metal-organic frameworks (MOFs) are promising materials for CO₂ capture and they have high adsorption capacity towards CO₂. In this study, two different metal organic frameworks (i.e. MIL-101 and ZIF-301) were tested for different flue gases that have different CO₂ fractions. In addition, the effect of temperature was investigated for MIL-101 and ZIF-301. The results show that MIL-101 performs well for pure CO₂ stream while its intake decreases dramatically for other flue gases that have variable CO₂ fraction ranging from 5 to 15 %. The second material (ZIF-301) showed a better result in all flue gases and higher CO₂ intake compared to MIL-101 even at high temperature.

Keywords: CO₂ capture, Metal Organic Frameworks (MOFs), MIL-101, ZIF-301

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Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

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The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands : glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

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The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands: glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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Authors: Rudolf Hrach, Stanislav Novak, Vera Hrachova

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Composite and nanocomposite films represent the class of promising materials and are often objects of the study due to their mechanical, electrical and other properties. The most interesting ones are probably the composite metal/dielectric structures consisting of a metal component embedded in an oxide or polymer matrix. Behaviour of composite films varies with the amount of the metal component inside what is called filling factor. The structures contain individual metal particles or nanoparticles completely insulated by the dielectric matrix for small filling factors and the films have more or less dielectric properties. The conductivity of the films increases with increasing filling factor and finally a transition into metallic state occurs. The behaviour of composite films near a percolation threshold, where the change of charge transport mechanism from a thermally-activated tunnelling between individual metal objects to an ohmic conductivity is observed, is especially important. Physical properties of composite films are given not only by the concentration of metal component but also by the spatial and size distributions of metal objects which are influenced by a technology used. In our contribution, a study of composite structures with the help of methods of computational physics was performed. The study consists of two parts: -Generation of simulated composite and nanocomposite films. The techniques based on hard-sphere or soft-sphere models as well as on atomic modelling are used here. Characterizations of prepared composite structures by image analysis of their sections or projections follow then. However, the analysis of various morphological methods must be performed as the standard algorithms based on the theory of mathematical morphology lose their sensitivity when applied to composite films. -The charge transport in the composites was studied by the kinetic Monte Carlo method as there is a close connection between structural and electric properties of composite and nanocomposite films. It was found that near the percolation threshold the paths of tunnel current forms so-called fuzzy clusters. The main aim of the present study was to establish the correlation between morphological properties of composites/nanocomposites and structures of conducting paths in them in the dependence on the technology of composite films.

Keywords: composite films, computer modelling, image analysis, nanocomposite films

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Authors: Edina Koch, Péter Hudacsek

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In railways transition zone is present at the boundaries of zones with different stiffness. When a train rides from an embankment onto a stiff structure, such as a bridge, tunnel or culvert, an abrupt change in the support stiffness occurs possibly inducing differential settlements. This in long term can yield to the degradation of the tracks and foundations in the transition zones. A number of techniques have been proposed or implemented to provide gradual stiffness transition at the problem zones, such as methods to ensure gradually changing pad stiffness, application of long sleepers or installation of auxiliary rails in the transition zone. Aim of the research presented in this paper is to analyze the 3D and the dynamic effects induced by the passing train over an area where significant difference in the support stiffness exists. The effects were analyzed for different arrangements associated with certain differential settlement mitigation strategies of the transition zones.

Keywords: culvert, dynamic load, HS small model, railway transition zone

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Authors: B. Nabil, O. Zahir, R. Abdelaziz

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We present the results of electrical characterizations current-voltage and capacity-voltage implementation of a method of making a Schottky diode on bulk gallium nitride doped n. We made temporary Schottky contact of Mercury (Hg) and an ohmic contact of silver (Ag), the electrical characterizations current-voltage (I-V) and capacitance-voltage (C-V) allows us to determine the difference parameters of our structure (Hg /n-GaN) as the barrier height (ΦB), the ideality factor (n), the series resistor (Rs), the voltage distribution (Vd), the doping of the substrate (Nd) and density of interface states (Nss).

Keywords: Bulk Gallium nitride, electrical characterization, Schottky diode, series resistance, substrate doping

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Authors: M. S. Mrudula, M. R. Gopinathan Nair

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In order to utilize the natural rubber for developing new green polymeric materials for specialty applications, we have prepared natural rubber and polyethylene oxide based polymeric networks by two shot method. The polymeric networks thus formed have been used as chelating exchanger for metal ion binding. Chelating exchangers are, in general, coordinating copolymers containing one or more electron donor atoms such as N, S, O, and P that can form coordinate bonds with metals. Hydrogels are water- swollen network of hydrophilic homopolymer or copolymers. They acquire a great interest due to the facility of the incorporation of different chelating groups into the polymeric networks. Such polymeric hydrogels are promising materials in the field of hydrometallurgical applications and water purification due to their chemical stability. The current study discusses the swelling response of the polymeric networks as a function of time, temperature, pH and [NaCl] and sorption studies. Equilibrium swelling has been observed to depend on both structural aspects of the polymers and environmental factors. Metal ion sorption shows that these polymeric networks can be used for removal, separation, and enrichment of metal ions from aqueous solutions and can play an important role for environmental remediation of municipal and industrial wastewater.

Keywords: block copolymer, adsorption, chelating exchanger, swelling study, polymer, metal complexes

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Authors: Jayashree Das, V. V. Srinivasu , D. K. Mishra, A. Maity

Abstract:

Owing to the important potential applications over decades, transition metal (TM: Mn, Fe, Ni, Cu, Cr, V etc.) doped ZnO-based diluted magnetic semiconductors (DMS) always attract research attention for more and newer investigations. One of the interesting aspects of these materials is to study and understand the magnetic property at room temperature properly, which is very crucial to select a material for any related application. In this regard, Electron spin resonance (ESR) study has been proven to be a powerful technique to investigate the spin dynamics of electrons inside the system, which are responsible for the magnetic behaviour of any system. ESR as well as the Raman and Photoluminescence spectroscopy studies are also helpful to study the defects present or created inside the system in the form of oxygen vacancy or cluster instrumental in determining the room temperature ferromagnetic property of transition metal doped ZnO system, which can be controlled through varying dopant concentration, appropriate synthesis technique and sintering of the samples. For our investigation, we synthesised Cu-doped ZnO nanocrystalline samples with composition Zn1-xCux ( 0.005< x < 0.05) by pyrophoric method and sintered at a low temperature of 650 0C. The microwave absorption is studied by the Electron Spin Resonance (ESR) of X-band (9.46 GHz) at room temperature. Systematic analysis of the obtained ESR spectra reveals that all the compositions of Cu-doped ZnO samples exhibit resonance signals of appreciable line widths and g value ~ 2.2, typical characteristic of ferromagnetism in the sample. Raman scattering and the photoluminescence study performed on the samples clearly indicated the presence of pronounced defect related peaks in the respective spectra. Cu doping in ZnO with varying concentration also observed to affect the optical band gap and the respective absorption edges in the UV-Vis spectra. FTIR spectroscopy reveals the Cu doping effect on the stretching bonds of ZnO. To probe into the structural and morphological changes incurred by Cu doping, we have performed XRD, SEM and EDX study, which confirms adequate Cu substitution without any significant impurity phase formation or lattice disorder. With proper explanation, we attempt to correlate the results observed for the structural optical and magnetic behaviour of the Cu-doped ZnO samples. We also claim that our result can be instrumental for appropriate applications of transition metal doped ZnO based DMS in the field of optoelectronics and Spintronics.

Keywords: diluted magnetic semiconductors, electron spin resonance, raman scattering, spintronics.

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Authors: Nurul Na'imy Wan, Mohamad Sazali Said, Jaharah Ab. Ghani, Mohd Asri Selamat

Abstract:

This paper presents the surface roughness of the Aluminium silicon alloy (AlSi) matrix composite which has been reinforced with aluminium nitride (AlN), with three types of carbide inserts. Experiments were conducted at various cutting speeds, feed rates, and depths of cut, according to the Taguchi method, using a standard orthogonal array L27 (34). The signal-to-noise (S/N) ratio and analysis of variance are applied to study the characteristic performance of machining parameters in measuring the surface roughness during the milling operation. The analysis of results, using the Taguchi method concluded that a combination of low feed rate, medium depth of cut, low cutting speed, and insert TiB2 give a better value of surface roughness. From Taguchi method, it was found that cutting speed of 230m/min, feed rate of 0.4 mm/tooth, depth of cut of 0.5mm and type of insert of TiB2 were the optimal machining parameters that gave the optimal value of surface roughness.

Keywords: AlSi/AlN Metal Matrix Composite (MMC), surface roughness, Taguchi method

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